3-benzyl-4-[3-(benzylamino)-2-hydroxypropoxy]butan-1-ol

C21H29NO3 — CID 10569400

IUPAC3-benzyl-4-[3-(benzylamino)-2-hydroxypropoxy]butan-1-ol
SMILESOCCC(COCC(O)CNCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H29NO3/c23-12-11-20(13-18-7-3-1-4-8-18)16-25-17-21(24)15-22-14-19-9-5-2-6-10-19/h1-10,20-24H,11-17H2
InChIKeyIWJXYJGOTFXCAZ-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.39
Rot. Bonds12

About 3-benzyl-4-[3-(benzylamino)-2-hydroxypropoxy]butan-1-ol

3-benzyl-4-[3-(benzylamino)-2-hydroxypropoxy]butan-1-ol (PubChem CID 10569400) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-benzyl-4-[3-(benzylamino)-2-hydroxypropoxy]butan-1-ol.

Molecular Properties

Compound Name3-benzyl-4-[3-(benzylamino)-2-hydroxypropoxy]butan-1-ol
PubChem CID10569400
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name3-benzyl-4-[3-(benzylamino)-2-hydroxypropoxy]butan-1-ol
SMILESOCCC(COCC(O)CNCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H29NO3/c23-12-11-20(13-18-7-3-1-4-8-18)16-25-17-21(24)15-22-14-19-9-5-2-6-10-19/h1-10,20-24H,11-17H2
InChIKeyIWJXYJGOTFXCAZ-UHFFFAOYSA-N
XLogP2.39
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(benzylamino)-3-phenylmethoxypropan-2-ol
CID 10707267
(2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol
CID 34178559
1-(benzylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989015
1-(benzylamino)-3-[3-[3-(benzylamino)-2-hydroxypropoxy]-2,2-dimethylpropoxy]propan-2-ol
CID 42614671
1-[(4-methylphenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 60632327
1-[(4-methoxyphenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 170992001
4-amino-1-(benzylamino)butan-2-ol
CID 112511959
(2R)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
CID 98082099
(2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol
CID 98082100
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618
(2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol
CID 39424747
1-[(3-bromophenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 61401206

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[3-(benzylamino)-2-hydroxypropoxy]butan-1-ol?
The IUPAC name of 3-benzyl-4-[3-(benzylamino)-2-hydroxypropoxy]butan-1-ol (CID 10569400) is 3-benzyl-4-[3-(benzylamino)-2-hydroxypropoxy]butan-1-ol.
What is the SMILES notation for 3-benzyl-4-[3-(benzylamino)-2-hydroxypropoxy]butan-1-ol?
The canonical SMILES for 3-benzyl-4-[3-(benzylamino)-2-hydroxypropoxy]butan-1-ol is OCCC(COCC(O)CNCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-[3-(benzylamino)-2-hydroxypropoxy]butan-1-ol?
The InChIKey is IWJXYJGOTFXCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c23-12-11-20(13-18-7-3-1-4-8-18)16-25-17-21(24)15-22-14-19-9-5-2-6-10-19/h1-10,20-24H,11-17H2.
What are the key properties of 3-benzyl-4-[3-(benzylamino)-2-hydroxypropoxy]butan-1-ol?
3-benzyl-4-[3-(benzylamino)-2-hydroxypropoxy]butan-1-ol has a molecular weight of 343.47 g/mol, XLogP of 2.39, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[3-(benzylamino)-2-hydroxypropoxy]butan-1-ol is sourced from PubChem (CID 10569400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).